Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 13Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34135
- Core Entity Id
- 41138
- Source Entity Count
- 1
- Preferred Name
- Suberosin
- Name En
- Pubchem Id
- 68486
- Smiles Canonical
- COc1cc2oc(=O)ccc2cc1CC=C(C)C
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- RSZDAYHEZSRVHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
- Cas Id
- 581-31-7
- Ob Score
- 53.3530
- Mol Logp
- 3.3103
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6140
- Polar Surface Area
- 35.5300
- Molecular Volume
- 199.2800
- Alogp
- 3.7400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Suberosin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Suberosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Suberosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Suberosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
suberosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
suberosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1207
Role
alias
Source
SymMap_v2
Preferred
No
Name
4CN-1207
Role
alias
Source
TCMBank
Preferred
No
Name
581-31-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
581-31-7
Role
alias
Source
TCMBank
Preferred
No
Name
581-31-7
Role
alias
Source
HERB_v2
Preferred
No
Name
581-31-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-methoxy-6-(3-methylbut-2-enyl)-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-6-(3-methylbut-2-enyl)coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-6-prenylcoumarin
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-methoxy-6-prenylcoumarin
Role
alias
Source
TCMBank
Preferred
No
Name
7-methoxy-6-prenylcoumarin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-6-prenylcoumarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L29TY
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L29TY
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q69VY
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q69VY
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_000574
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACon1_000574
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-011993
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108564
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS028108564
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50361375
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50361375
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69041
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:69041
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69041
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:69041
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1928409
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL1928409
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A7890
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5A7890
Role
alias
Source
SymMap_v2
Preferred
No
Name
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)- (8CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20206820
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20206820
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9562140872
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9562140872
Role
alias
Source
SymMap_v2
Preferred
No
Name
MEGxp0_001424
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001424
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-005-944-812
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-005-944-812
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00168948-02!7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00168948-02!7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002737
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCI60_002737
Role
alias
Source
TCMBank
Preferred
No
Name
NP-006524
Role
alias
Source
SymMap_v2
Preferred
No
Name
NP-006524
Role
alias
Source
TCMBank
Preferred
No
Name
NSC31869
Role
alias
Source
TCMBank
Preferred
No
Name
NSC31869
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC31869
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC31869
Role
alias
Source
itcmdb_public
Preferred
No
Name
RSZDAYHEZSRVHS-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
RSZDAYHEZSRVHS-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6273982
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL6273982
Role
alias
Source
SymMap_v2
Preferred
No
Name
Suberosin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Suberosin
Role
alias
Source
TCMBank
Preferred
No
Name
W1275
Role
alias
Source
TCMBank
Preferred
No
Name
W1275
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1664037
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1664037
Role
alias
Source
SymMap_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白芷Angelica dahurica2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- (9CI)4CN-1207581-31-77-Methoxy-6-(3-methyl-2-buten-1-yl)-2H-chromen-2-one7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one #7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one7-methoxy-6-(3-methylbut-2-enyl)-2-chromenone7-methoxy-6-(3-methylbut-2-enyl)chromen-2-one7-methoxy-6-(3-methylbut-2-enyl)coumarin7-methoxy-6-prenylcoumarinAC1L29TYAC1Q69VYACon1_000574AIDS-011993AKOS028108564BDBM50361375CHEBI:69041CHEMBL1928409CTK5A7890Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)-Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)- (8CI)DTXSID20206820MCULE-9562140872MEGxp0_001424MolPort-005-944-812NCGC00168948-02!7-methoxy-6-(3-methylbut-2-enyl)chromen-2-oneNCI60_002737NP-006524NSC31869RSZDAYHEZSRVHS-UHFFFAOYSA-NSCHEMBL6273982W1275ZINC16640371.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
581-31-7
Hit
C1001
Herb
HBIN045047
Npass
NPC248429
Tcmid
23089
Tcmsp
MOL005795
Sym Map
SMIT00619
Tcm Id
23976733
Pub Chem
68486
Tcmbank
TCMBANKIN047434
Etcm Ingredient
suberosin
Itcmdb Generated
ITX-INGREDIENT-2ACD16E77707
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
2.3334
Jy
2.42557
Bic
0.76928
Cic
0.59749
Phi
3.74533
Sic
0.85671
Log D
3.74
Sc 0
18
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
3.74
Chi 0
13.121
Chi 1
8.59655
Chi 2
7.80939
In Ch I
InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3
Mol Wt
244.29
Pmi X
67.9741
Cas Id
581-31-7
Energy
22.03
Sc 3 C
6
Sc 3 P
32
Smiles
c1(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1OC([H])([H])[H]
Zagreb
90
37 Flag
37
Chi 3 C
1.36359
Chi 3 P
5.91889
Chi V 0
10.8186
Chi V 1
5.8406
Chi V 2
4.44191
C Count
15
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
3.75
Mol Log P
3.310300000000002
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.329
Chi 3 Ch
0
Dipole X
-0.84835
Dipole Y
7.157
Dipole Z
-0.00211
Iac Mean
1.34163
In Ch Ikey
RSZDAYHEZSRVHS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
53.35353.3531419553.353142
Suppress
0
Tcm Name
白芷
Admet Bbb
0.445
Chi V 3 C
0.64003
Chi V 3 P
2.75258
Es Sum D O
11.166
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
3
Hbd Count
0
Iac Total
45.6155
Jurs Rasa
0.80561
Jurs Rncg
0.28
Jurs Rncs
1.9801
Jurs Rpcg
0.55131
Jurs Rpcs
5.19313
Jurs Rpsa
0.19438
Jurs Sasa
436.513
Jurs Tasa
351.662
Jurs Tpsa
84.8504
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
73.5528
Shadow Xz
40.1786
Shadow Yz
23.3474
Shadow Nu
4.18498
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/suberosin.mol2
Chi V 3 Ch
0
Dipole Mag
7.20711
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.468
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7393
Kappa 2 Am
5.29196
Kappa 3 Am
2.95795
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.765
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.294
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.342
Es Sum Dss C
0.915
Es Sum S Ch3
5.743
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.512
Jurs Dpsa 3
37.0111
Jurs Fnsa 1
0.67354
Jurs Fnsa 2
-0.83939
Jurs Fnsa 3
-0.06852
Jurs Fpsa 1
0.32645
Jurs Fpsa 2
0.17198
Jurs Fpsa 3
0.01627
Jurs Pnsa 1
294.012
Jurs Pnsa 2
-366.401
Jurs Pnsa 3
-29.9064
Jurs Ppsa 1
142.5
Jurs Ppsa 3
7.1047
Jurs Wnsa 1
128.34
Jurs Wnsa 2
-159.939
Jurs Wnsa 3
-13.0545
Jurs Wpsa 1
62.2032
Jurs Wpsa 3
3.10129
Num Pi Bonds
0
Tcm Name En
Angelica dahurica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
35.16
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.806
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.74
Admet Ext Ppb
2.08334
Drug Likeness
0.614
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.98059
Shadow Xyfrac
0.5988
Shadow Xzfrac
0.8287
Shadow Yzfrac
0.79545
Strain Energy
21.63
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
244.11
Molecular Sasa
448.943
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2444
Shadow Ylength
8.62328
Shadow Zlength
3.40369
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
Molecular Savol
395.09
Molecule Weight
244.31
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.320361
Admet Solubility
-4.605
Canonical Smiles
CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
Herb Alias Names
581-31-77-methoxy-6-(3-methylbut-2-enyl)chromen-2-oneCoumarin, 7-methoxy-6-(3-methyl-2-butenyl)-2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)-CHEBI:69041NSC31869NSC 318697-methoxy-6-prenylcoumarin7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Minimized Energy
0.4
Molecular Weight
244.110
Molecular Volume
199.28
Molecular Weight
244.286
Molecule Formula
C15H16O3
Num Macro Chains
0
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.066
Admet Ext Hepatotoxic
-0.979631
Admet Unknown Alog P98
0
Molecular Surface Area
266.14
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
11.0608
Fda Maximum Daily Dose (Fdamdd)
0.278
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1825
Admet Ext Ppb Applicability#Mdpvalue
0.455124
Molecular Fractional Polar Surface Area
0.133
Admet Ext Hepatotoxic Applicability#Md
11.6088
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00075
Quantitative Estimate Of Drug Likeness（Qed）
0.614